5-bromo-4-methyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 64291
• Molecular Formular: C4H6BrClN2S
• Molecular Mass: 229.52584
• Monoisotopic Mass: 227.91235888
• SMILES: s1c(c(nc1N)C)Br.Cl
• Canonical SMILES: Nc1nc(c(s1)Br)C.Cl
• InChI: InChI=1S/C4H5BrN2S.ClH/c1-2-3(5)8-4(6)7-2;/h1H3,(H2,6,7);1H
• InChIKey: OTWSIBXEPMKIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-bromo-4-methyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 5-Bromo-4-methyl-1,3-thiazol-2-amine hydrochloride; 2-Amino-5-bromo-4-methyl-1,3-thiazole hydrochloride; 2-Amino-5-bromo-4-methylthiazole hydrochloride

Database IDs

• CAS Number: 133692-16-7
• MDL Number: MFCD09265523
• PubChem SID: 162030030
• PubChem CID: 18954728

CALCULATED PROPERTIES

• Acid pKa: 16.437746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5438896
• LogD (pH = 7.4): 1.5533593
• Log P: 1.5534815
• Molar Refractivity: 36.8143 cm^3
• Polarizability: 14.104608 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%